3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C13H15NO2S2 — CID 2821030

IUPAC3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCCO)sc(C#N)c2C1
InChIInChI=1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
InChIKeyCMWFCBOESGCWLQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.86
Rot. Bonds3

About 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2821030) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2821030
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC1(C)CC(=O)c2c(SCCO)sc(C#N)c2C1
InChIInChI=1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
InChIKeyCMWFCBOESGCWLQ-UHFFFAOYSA-N
XLogP2.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820074
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
2-[(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
CID 2820776
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820082
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820042
1-Cyano-6,6-dimethyl-3-methanesulphonyl-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2820297
1-Acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820048
Methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate
CID 2820773
6,6-Dimethyl-3-(methylsulfinyl)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 6710819

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2821030) is 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC1(C)CC(=O)c2c(SCCO)sc(C#N)c2C1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is CMWFCBOESGCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2821030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).